GENERAL INFO

Title: 000162095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.073812263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 1.3047 1.5003 2.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2922 -60.2212 -65.1553 -5.4630 -5.0835 2.8425

JOB |

Energies

Energy Value Units
SCF Done: -881.073838773 Eh
Zero-point correction 0.138331 Eh
Thermal correction to Energy 0.149153 Eh
Thermal correction to Enthalpy 0.150097 Eh
Thermal correction to Gibbs Free Energy 0.100477 Eh
Sum of electronic and zero-point Energies -880.935507 Eh
Sum of electronic and thermal Energies -880.924686 Eh
Sum of electronic and thermal Enthalpies -880.923742 Eh
Sum of electronic and thermal Free Energies -880.973362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8640 1.8463 0.6918 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8457 -61.2536 -63.5370 6.8673 2.0919 3.3277

Report data Creative Commons License
This HTML file Creative Commons License